1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol

C13H20N4O3 — CID 111488278

IUPAC1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC1(C)C2CN(CC(O)Cn3cc([N+](=O)[O-])cn3)CC21
InChIInChI=1S/C13H20N4O3/c1-13(2)11-7-15(8-12(11)13)5-10(18)6-16-4-9(3-14-16)17(19)20/h3-4,10-12,18H,5-8H2,1-2H3
InChIKeyKVQGDJOLNQNTJN-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.74
Rot. Bonds5

About 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 111488278) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID111488278
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC1(C)C2CN(CC(O)Cn3cc([N+](=O)[O-])cn3)CC21
InChIInChI=1S/C13H20N4O3/c1-13(2)11-7-15(8-12(11)13)5-10(18)6-16-4-9(3-14-16)17(19)20/h3-4,10-12,18H,5-8H2,1-2H3
InChIKeyKVQGDJOLNQNTJN-UHFFFAOYSA-N
XLogP0.74
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 111488205
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CID 79358249
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
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CID 100838500
1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111565334
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
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CID 91662465
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CID 98775320
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
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1-(4-nitropyrazol-1-yl)-3-(4-thiophen-2-ylpiperazin-1-yl)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 111488278) is 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol is CC1(C)C2CN(CC(O)Cn3cc([N+](=O)[O-])cn3)CC21.
What is the InChIKey of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is KVQGDJOLNQNTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-13(2)11-7-15(8-12(11)13)5-10(18)6-16-4-9(3-14-16)17(19)20/h3-4,10-12,18H,5-8H2,1-2H3.
What are the key properties of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 280.33 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 111488278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).